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Compare vibrational frequencies in CCCBDB for CH3SCH2CH3 (Ethane, (methylthio)-)

BLYP/6-31G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3067 3042   51 A'   2991  
2 A' 3035 3011   54 A'   2957  
3 A' 2975 2950   30 A'   2920  
4 A' 2970 2946   75 A'   2871  
5 A' 2963 2939   109 A'   2830  
6 A' 1498 1486   25 A'   1461  
7 A' 1480 1468   33 A'   1435  
8 A' 1475 1463   36 A'   1427  
9 A' 1402 1391   14 A'   1377  
10 A' 1347 1337   16 A'   1321  
11 A' 1278 1268   6 A'   1262  
12 A' 1068 1059   -1 A'   1060  
13 A' 965 957    A'      
14 A' 953 946   -22 A'   968  
15 A' 679 674   -53 A'   727  
16 A' 635 630   -24 A'   654  
17 A' 331 329   -24 A'   353  
18 A' 188 186   -41 A'   227  
19 A" 3047 3023   32 A"   2991  
20 A" 3041 3016   59 A"   2957  
21 A" 3002 2978   58 A"   2920  
22 A" 1487 1475   26 A"   1449  
23 A" 1462 1450   15 A"   1435  
24 A" 1247 1237   -2 A"   1239  
25 A" 1031 1023    A"      
26 A" 957 949   -5 A"   954  
27 A" 783 776   19 A"   757  
28 A" 244 242    A"      
29 A" 171 170    A"      
30 A" 72 72    A"      
The calculated vibrational frequencies were scaled by 0.9919

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.